4-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 742193
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(oc(cc1)CC)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C25H29N3O3/c1-2-21-7-8-24(30-21)18-28-15-11-23(12-16-28)31-22-5-3-20(4-6-22)25(29)27-17-19-9-13-26-14-10-19/h3-10,13-14,23H,2,11-12,15-18H2,1H3,(H,27,29)
• InChIKey: PQVZZTPHSPXKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-({1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}oxy)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.996096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37172034
• LogD (pH = 7.4): 2.2417316
• Log P: 2.9303012
• 摩尔折射率: 121.0803 cm^3
• 极化性: 46.277092 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.22
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7